Crystal structure for MnGa generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.667A, selected from 3 candidates.

Crystal structure for MnAl generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.657A, selected from 3 candidates.

Crystal structure for FePt generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.699A, selected from 3 candidates.

Chemeleon generated MnFeSi crystal (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed requested crystal system: hexagonal)

Chemeleon generated TiMn2 crystal (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)

Chemeleon generated TiMn2 crystal (space group: P6/mmm #191, crystal system: hexagonal, point group: 6/mmm)

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -59.1731 eV; energy change = -117.7600 eV; symmetry: P6_3/mmc → Cm

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -59.0375 eV; energy change = -114.7493 eV; symmetry: P6_3/mmc → P6/mmm

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -59.0375 eV; energy change = -114.7493 eV; symmetry: P6_3/mmc → P6/mmm

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -59.9146 eV; energy change = -118.5016 eV; symmetry: P6_3/mmc → Cm